#------------------------------------------------------------------------------
#$Date: 2022-09-23 01:37:45 +0300 (Fri, 23 Sep 2022) $
#$Revision: 278090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245536
loop_
_publ_author_name
'Stoesser, Julian'
'Engelage, Elric'
'Huber, Stefan'
_publ_section_title
;
 Co-crystallization studies of the syn- and anti-atropisomers of
 triphenyl-based perfluorinated halogen bond donors with halides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00973K
_journal_year                    2022
_chemical_formula_moiety         '2(C18 F12 I2), C9 H18 N3, I'
_chemical_formula_sum            'C45 H18 F24 I5 N3'
_chemical_formula_weight         1691.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-08-27 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5688(18)
_cell_length_b                   7.5520(4)
_cell_length_c                   65.850(11)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      3.4
_cell_volume                     10229(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            56470
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         3.439
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0099P)²+92.5853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7859
_reflns_number_total             8956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00973k2.cif
_cod_data_source_block           syn-m-1-TDAI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        10228.8(19)
_cod_database_code               7245536
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.430
_oxdiff_exptl_absorpt_empirical_full_max 2.647
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.46498(3) 0.26964(9) 0.40633(2) 0.04048(15) Uani 1 1 d . . . . .
I2 I 0.64588(2) 0.32230(7) 0.42846(2) 0.02835(12) Uani 1 1 d . . . . .
F1 F 0.3161(3) 0.3610(9) 0.39828(10) 0.0633(18) Uani 1 1 d . . . . .
F2 F 0.2079(3) 0.2986(10) 0.41944(12) 0.074(2) Uani 1 1 d . . . . .
F3 F 0.2140(3) 0.1442(10) 0.45648(12) 0.075(2) Uani 1 1 d . . . . .
F4 F 0.3291(3) 0.0454(8) 0.47214(9) 0.0500(15) Uani 1 1 d . . . . .
F5 F 0.4255(3) -0.1995(6) 0.44948(8) 0.0376(12) Uani 1 1 d . . . . .
F6 F 0.5414(3) -0.2889(6) 0.46582(9) 0.0414(13) Uani 1 1 d . . . . .
F7 F 0.6255(3) -0.0374(7) 0.47721(9) 0.0402(13) Uani 1 1 d . . . . .
F8 F 0.4784(2) 0.4010(6) 0.45653(8) 0.0343(12) Uani 1 1 d . . . . .
F9 F 0.5595(3) 0.3266(8) 0.50614(7) 0.0497(16) Uani 1 1 d . . . . .
F10 F 0.6449(3) 0.5764(8) 0.51817(8) 0.0551(17) Uani 1 1 d . . . . .
F11 F 0.7339(3) 0.7054(8) 0.49161(9) 0.0531(15) Uani 1 1 d . . . . .
F12 F 0.7345(3) 0.5919(8) 0.45288(9) 0.0524(16) Uani 1 1 d . . . . .
C10 C 0.3819(4) 0.2360(12) 0.42420(14) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.3218(5) 0.2834(14) 0.41670(15) 0.045(2) Uani 1 1 d . . . . .
C12 C 0.2654(5) 0.2516(14) 0.42744(19) 0.050(3) Uani 1 1 d . . . . .
C13 C 0.2691(4) 0.1720(14) 0.44587(19) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.3289(5) 0.1237(13) 0.45383(15) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.3859(4) 0.1547(11) 0.44332(13) 0.0273(18) Uani 1 1 d . . . . .
C16 C 0.4490(4) 0.1044(11) 0.45274(12) 0.0257(17) Uani 1 1 d . . . . .
C17 C 0.4661(4) -0.0728(11) 0.45558(12) 0.0271(18) Uani 1 1 d . . . . .
C18 C 0.5248(4) -0.1188(11) 0.46387(13) 0.0308(19) Uani 1 1 d . . . . .
C19 C 0.5678(4) 0.0110(11) 0.46950(12) 0.0271(18) Uani 1 1 d . . . . .
C20 C 0.5540(4) 0.1894(10) 0.46712(11) 0.0231(17) Uani 1 1 d . . . . .
C21 C 0.4938(4) 0.2303(10) 0.45894(11) 0.0221(16) Uani 1 1 d . . . . .
C22 C 0.6017(4) 0.3275(9) 0.47284(12) 0.0202(16) Uani 1 1 d . . . . .
C23 C 0.6026(4) 0.3891(11) 0.49272(12) 0.0275(18) Uani 1 1 d . . . . .
C24 C 0.6469(5) 0.5180(12) 0.49905(13) 0.033(2) Uani 1 1 d . . . . .
C25 C 0.6905(5) 0.5819(11) 0.48543(14) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.6910(4) 0.5229(12) 0.46581(13) 0.0301(19) Uani 1 1 d . . . . .
C27 C 0.6467(4) 0.3966(10) 0.45930(11) 0.0213(16) Uani 1 1 d . . . . .
N1 N 0.4594(4) 0.7251(13) 0.37212(18) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.6158(4) 0.7473(10) 0.39913(12) 0.0412(19) Uani 1 1 d . . . . .
N3 N 0.6130(4) 0.6609(11) 0.34454(12) 0.0405(19) Uani 1 1 d . . . . .
C1 C 0.4221(6) 0.6942(17) 0.3537(3) 0.092(6) Uani 1 1 d . . . . .
H1A H 0.377390 0.735475 0.355707 0.138 Uiso 1 1 calc R U . . .
H1AB H 0.421835 0.567256 0.350637 0.138 Uiso 1 1 calc R U . . .
H1AC H 0.441957 0.759000 0.342419 0.138 Uiso 1 1 calc R U . . .
C2 C 0.4241(6) 0.7676(16) 0.3903(3) 0.085(5) Uani 1 1 d . . . . .
H2A H 0.395561 0.868985 0.387726 0.128 Uiso 1 1 calc R U . . .
H2AB H 0.454848 0.797363 0.401150 0.128 Uiso 1 1 calc R U . . .
H2AC H 0.397909 0.665389 0.394426 0.128 Uiso 1 1 calc R U . . .
C3 C 0.5835(7) 0.8007(15) 0.41751(16) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.564588 0.918694 0.415650 0.087 Uiso 1 1 calc R U . . .
H3AB H 0.615005 0.804059 0.428680 0.087 Uiso 1 1 calc R U . . .
H3AC H 0.548996 0.715866 0.420730 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6857(5) 0.7590(14) 0.39830(18) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.702947 0.659142 0.390467 0.083 Uiso 1 1 calc R U . . .
H4AB H 0.703409 0.755518 0.412111 0.083 Uiso 1 1 calc R U . . .
H4AC H 0.698328 0.870381 0.391750 0.083 Uiso 1 1 calc R U . . .
C5 C 0.6828(5) 0.6375(17) 0.34481(18) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.699052 0.630390 0.330838 0.086 Uiso 1 1 calc R U . . .
H5AB H 0.693590 0.527963 0.352045 0.086 Uiso 1 1 calc R U . . .
H5AC H 0.703101 0.738263 0.351718 0.086 Uiso 1 1 calc R U . . .
C6 C 0.5768(7) 0.6282(15) 0.32581(16) 0.059(3) Uani 1 1 d . . . . .
H6A H 0.542457 0.717324 0.324357 0.088 Uiso 1 1 calc R U . . .
H6AB H 0.557208 0.509973 0.326333 0.088 Uiso 1 1 calc R U . . .
H6AC H 0.606383 0.635403 0.314177 0.088 Uiso 1 1 calc R U . . .
C7 C 0.5239(4) 0.7174(12) 0.37186(15) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.5821(4) 0.7276(12) 0.38204(14) 0.0315(19) Uani 1 1 d . . . . .
C9 C 0.5808(4) 0.6916(11) 0.36144(14) 0.0315(19) Uani 1 1 d . . . . .
I3 I 0.47410(2) 0.19940(8) 0.34760(2) 0.03158(13) Uani 1 1 d . . . . .
I4 I 0.64475(2) 0.10802(7) 0.32265(2) 0.02728(12) Uani 1 1 d . . . . .
F13 F 0.3292(3) 0.0915(9) 0.35826(9) 0.0538(16) Uani 1 1 d . . . . .
F14 F 0.2188(3) 0.0868(10) 0.33690(12) 0.069(2) Uani 1 1 d . . . . .
F15 F 0.2179(3) 0.1915(11) 0.29742(12) 0.079(2) Uani 1 1 d . . . . .
F16 F 0.3279(3) 0.3023(9) 0.27959(8) 0.0517(15) Uani 1 1 d . . . . .
F17 F 0.4909(2) 0.0239(6) 0.29961(7) 0.0290(10) Uani 1 1 d . . . . .
F18 F 0.4101(3) 0.6040(7) 0.29595(9) 0.0444(14) Uani 1 1 d . . . . .
F19 F 0.5153(3) 0.7029(7) 0.27409(9) 0.0519(16) Uani 1 1 d . . . . .
F20 F 0.6093(3) 0.4664(7) 0.26568(8) 0.0416(13) Uani 1 1 d . . . . .
F21 F 0.5679(3) 0.1191(8) 0.24374(8) 0.0461(14) Uani 1 1 d . . . . .
F22 F 0.6569(3) -0.1202(9) 0.23189(9) 0.0612(18) Uani 1 1 d . . . . .
F23 F 0.7405(3) -0.2588(9) 0.25940(9) 0.0635(19) Uani 1 1 d . . . . .
F24 F 0.7360(3) -0.1568(9) 0.29839(9) 0.0596(19) Uani 1 1 d . . . . .
C28 C 0.3885(4) 0.1983(12) 0.32986(13) 0.0288(18) Uani 1 1 d . . . . .
C29 C 0.3317(4) 0.1443(13) 0.33868(14) 0.037(2) Uani 1 1 d . . . . .
C30 C 0.2741(5) 0.1418(13) 0.32778(17) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.2737(4) 0.1945(15) 0.30795(17) 0.047(3) Uani 1 1 d . . . . .
C32 C 0.3306(4) 0.2510(12) 0.29919(14) 0.032(2) Uani 1 1 d . . . . .
C33 C 0.3885(4) 0.2525(11) 0.30955(12) 0.0264(18) Uani 1 1 d . . . . .
C34 C 0.4478(4) 0.3110(11) 0.29875(12) 0.0255(17) Uani 1 1 d . . . . .
C35 C 0.4981(4) 0.1934(10) 0.29396(11) 0.0211(16) Uani 1 1 d . . . . .
C36 C 0.5536(4) 0.2389(10) 0.28312(11) 0.0210(16) Uani 1 1 d . . . . .
C37 C 0.5569(4) 0.4116(12) 0.27649(13) 0.032(2) Uani 1 1 d . . . . .
C38 C 0.5092(5) 0.5352(12) 0.28058(14) 0.033(2) Uani 1 1 d . . . . .
C39 C 0.4565(4) 0.4830(12) 0.29163(13) 0.0287(18) Uani 1 1 d . . . . .
C40 C 0.6046(4) 0.1075(10) 0.27775(12) 0.0214(16) Uani 1 1 d . . . . .
C41 C 0.6088(4) 0.0519(12) 0.25772(12) 0.0299(19) Uani 1 1 d . . . . .
C42 C 0.6539(5) -0.0681(12) 0.25145(13) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.6964(5) -0.1391(12) 0.26543(15) 0.040(2) Uani 1 1 d . . . . .
C44 C 0.6922(4) -0.0864(13) 0.28537(13) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.6477(4) 0.0370(11) 0.29176(11) 0.0221(16) Uani 1 1 d . . . . .
I5 I 0.61764(3) 0.21830(8) 0.37560(2) 0.03090(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C10 C15 119.2(9) . . ?
C11 C10 I1 120.0(7) . . ?
C15 C10 I1 120.7(6) . . ?
F1 C11 C10 120.9(10) . . ?
F1 C11 C12 117.5(9) . . ?
C10 C11 C12 121.7(10) . . ?
F2 C12 C13 121.1(10) . . ?
F2 C12 C11 119.6(11) . . ?
C13 C12 C11 119.3(9) . . ?
F3 C13 C12 119.1(10) . . ?
F3 C13 C14 120.6(11) . . ?
C12 C13 C14 120.3(9) . . ?
F4 C14 C15 121.5(9) . . ?
F4 C14 C13 117.3(9) . . ?
C15 C14 C13 121.3(10) . . ?
C14 C15 C10 118.3(8) . . ?
C14 C15 C16 119.2(8) . . ?
C10 C15 C16 122.4(7) . . ?
C21 C16 C17 116.8(8) . . ?
C21 C16 C15 121.8(7) . . ?
C17 C16 C15 121.4(8) . . ?
F5 C17 C18 119.4(7) . . ?
F5 C17 C16 119.3(8) . . ?
C18 C17 C16 121.3(8) . . ?
F6 C18 C17 120.6(8) . . ?
F6 C18 C19 119.7(8) . . ?
C17 C18 C19 119.7(8) . . ?
F7 C19 C18 118.6(8) . . ?
F7 C19 C20 119.3(7) . . ?
C18 C19 C20 122.1(8) . . ?
C19 C20 C21 116.4(7) . . ?
C19 C20 C22 121.4(7) . . ?
C21 C20 C22 122.3(7) . . ?
F8 C21 C16 118.0(7) . . ?
F8 C21 C20 118.3(7) . . ?
C16 C21 C20 123.7(7) . . ?
C27 C22 C23 118.1(7) . . ?
C27 C22 C20 122.9(7) . . ?
C23 C22 C20 119.0(7) . . ?
F9 C23 C22 119.7(7) . . ?
F9 C23 C24 118.8(7) . . ?
C22 C23 C24 121.5(8) . . ?
F10 C24 C25 121.8(8) . . ?
F10 C24 C23 119.4(8) . . ?
C25 C24 C23 118.8(8) . . ?
F11 C25 C24 118.8(8) . . ?
F11 C25 C26 120.3(8) . . ?
C24 C25 C26 120.9(8) . . ?
F12 C26 C25 118.6(8) . . ?
F12 C26 C27 120.6(8) . . ?
C25 C26 C27 120.8(8) . . ?
C26 C27 C22 119.9(7) . . ?
C26 C27 I2 119.1(6) . . ?
C22 C27 I2 120.9(6) . . ?
C7 N1 C2 121.7(12) . . ?
C7 N1 C1 120.6(11) . . ?
C2 N1 C1 117.7(11) . . ?
C8 N2 C3 120.1(9) . . ?
C8 N2 C4 119.7(9) . . ?
C3 N2 C4 118.4(9) . . ?
C9 N3 C5 120.7(9) . . ?
C9 N3 C6 119.2(9) . . ?
C5 N3 C6 119.7(9) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
N1 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2AB 109.5 . . ?
H2A C2 H2AB 109.5 . . ?
N1 C2 H2AC 109.5 . . ?
H2A C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3AB 109.5 . . ?
H3A C3 H3AB 109.5 . . ?
N2 C3 H3AC 109.5 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4AB 109.5 . . ?
H4A C4 H4AB 109.5 . . ?
N2 C4 H4AC 109.5 . . ?
H4A C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
N3 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
N3 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
N1 C7 C9 150.0(11) . . ?
N1 C7 C8 149.4(11) . . ?
C9 C7 C8 60.5(7) . . ?
N2 C8 C7 150.9(9) . . ?
N2 C8 C9 149.4(9) . . ?
C7 C8 C9 59.6(7) . . ?
N3 C9 C7 151.4(9) . . ?
N3 C9 C8 148.7(9) . . ?
C7 C9 C8 59.8(7) . . ?
C29 C28 C33 119.5(8) . . ?
C29 C28 I3 118.6(7) . . ?
C33 C28 I3 121.9(6) . . ?
F13 C29 C28 121.7(8) . . ?
F13 C29 C30 117.3(8) . . ?
C28 C29 C30 121.0(9) . . ?
F14 C30 C31 120.7(9) . . ?
F14 C30 C29 119.5(9) . . ?
C31 C30 C29 119.8(9) . . ?
F15 C31 C30 119.7(9) . . ?
F15 C31 C32 121.2(10) . . ?
C30 C31 C32 119.2(9) . . ?
F16 C32 C33 120.6(8) . . ?
F16 C32 C31 117.1(8) . . ?
C33 C32 C31 122.2(9) . . ?
C32 C33 C28 118.3(8) . . ?
C32 C33 C34 118.6(8) . . ?
C28 C33 C34 123.1(7) . . ?
C39 C34 C35 114.9(7) . . ?
C39 C34 C33 123.1(7) . . ?
C35 C34 C33 121.9(8) . . ?
F17 C35 C36 118.0(7) . . ?
F17 C35 C34 117.5(7) . . ?
C36 C35 C34 124.5(7) . . ?
C37 C36 C35 115.9(7) . . ?
C37 C36 C40 121.5(7) . . ?
C35 C36 C40 122.4(7) . . ?
F20 C37 C36 119.6(8) . . ?
F20 C37 C38 117.4(8) . . ?
C36 C37 C38 122.9(8) . . ?
F19 C38 C39 121.1(8) . . ?
F19 C38 C37 120.6(8) . . ?
C39 C38 C37 118.3(8) . . ?
F18 C39 C38 118.5(8) . . ?
F18 C39 C34 118.0(7) . . ?
C38 C39 C34 123.5(8) . . ?
C45 C40 C41 118.4(7) . . ?
C45 C40 C36 123.3(7) . . ?
C41 C40 C36 118.3(7) . . ?
F21 C41 C42 118.0(8) . . ?
F21 C41 C40 119.7(8) . . ?
C42 C41 C40 122.3(8) . . ?
F22 C42 C41 121.1(8) . . ?
F22 C42 C43 119.7(8) . . ?
C41 C42 C43 119.2(8) . . ?
F23 C43 C44 121.4(9) . . ?
F23 C43 C42 119.6(8) . . ?
C44 C43 C42 119.0(8) . . ?
F24 C44 C45 121.1(8) . . ?
F24 C44 C43 116.7(8) . . ?
C45 C44 C43 122.2(8) . . ?
C44 C45 C40 118.9(7) . . ?
C44 C45 I4 119.3(6) . . ?
C40 C45 I4 121.8(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C10 2.091(9) . ?
I2 C27 2.107(7) . ?
F1 C11 1.352(12) . ?
F2 C12 1.343(11) . ?
F3 C13 1.347(12) . ?
F4 C14 1.342(11) . ?
F5 C17 1.333(9) . ?
F6 C18 1.336(10) . ?
F7 C19 1.342(10) . ?
F8 C21 1.337(9) . ?
F9 C23 1.338(10) . ?
F10 C24 1.335(10) . ?
F11 C25 1.354(10) . ?
F12 C26 1.340(10) . ?
C10 C11 1.377(13) . ?
C10 C15 1.403(13) . ?
C11 C12 1.380(16) . ?
C12 C13 1.356(16) . ?
C13 C14 1.386(14) . ?
C14 C15 1.382(12) . ?
C15 C16 1.488(12) . ?
C16 C21 1.386(11) . ?
C16 C17 1.396(12) . ?
C17 C18 1.368(13) . ?
C18 C19 1.372(12) . ?
C19 C20 1.385(12) . ?
C20 C21 1.386(11) . ?
C20 C22 1.481(10) . ?
C22 C27 1.387(11) . ?
C22 C23 1.389(11) . ?
C23 C24 1.398(12) . ?
C24 C25 1.357(13) . ?
C25 C26 1.367(13) . ?
C26 C27 1.387(11) . ?
N1 C7 1.327(12) . ?
N1 C2 1.436(16) . ?
N1 C1 1.453(17) . ?
N2 C8 1.331(12) . ?
N2 C3 1.439(13) . ?
N2 C4 1.441(13) . ?
N3 C9 1.316(12) . ?
N3 C5 1.447(13) . ?
N3 C6 1.462(13) . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C7 C9 1.371(13) . ?
C7 C8 1.374(12) . ?
C8 C9 1.384(13) . ?
I3 C28 2.113(8) . ?
I4 C45 2.104(8) . ?
F13 C29 1.351(11) . ?
F14 C30 1.351(11) . ?
F15 C31 1.341(11) . ?
F16 C32 1.349(10) . ?
F17 C35 1.341(9) . ?
F18 C39 1.351(10) . ?
F19 C38 1.343(10) . ?
F20 C37 1.357(10) . ?
F21 C41 1.347(10) . ?
F22 C42 1.348(10) . ?
F23 C43 1.340(10) . ?
F24 C44 1.353(10) . ?
C28 C29 1.368(12) . ?
C28 C33 1.398(12) . ?
C29 C30 1.385(14) . ?
C30 C31 1.365(15) . ?
C31 C32 1.373(13) . ?
C32 C33 1.372(11) . ?
C33 C34 1.479(11) . ?
C34 C39 1.393(12) . ?
C34 C35 1.400(11) . ?
C35 C36 1.389(11) . ?
C36 C37 1.377(12) . ?
C36 C40 1.486(10) . ?
C37 C38 1.381(13) . ?
C38 C39 1.363(13) . ?
C40 C45 1.387(11) . ?
C40 C41 1.387(11) . ?
C41 C42 1.360(12) . ?
C42 C43 1.378(14) . ?
C43 C44 1.375(13) . ?
C44 C45 1.371(12) . ?
